4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-2-one

• ChemBase编号: 325460
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C15H17N5O2/c1-11-4-2-3-5-12(11)8-20-9-13(17-18-20)15(22)19-7-6-16-14(21)10-19/h2-5,9H,6-8,10H2,1H3,(H,16,21)
• InChIKey: AQKNWUYPJXUOQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-2-one
• IUPAC传统名: 4-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazin-2-one
• 别名: 4-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.353455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.665159
• LogD (pH = 7.4): 0.6651587
• Log P: 0.6651591
• 摩尔折射率: 92.3065 cm^3
• 极化性: 30.116394 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.79
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3